On the energy separation between the open and cyclic forms of ozone
Abstract
The equilibrium structure of the D 3h form of ozone has been determined using large atomic natural orbital (ANO) basis sets in conjunction with the singles and doubles coupled-cluster (CCSD) and CCSD(T) ab initio models of electron correlation. The largest one-particle basis sets include g-type functions. In addition, harmonic vibrational frequencies have been determined. The results allow a very accurate determination of the energy difference (Δ E) between the open and cyclic forms of ozone. The highest level of theory used gives a Δ E of 29.1 kcal/mol, of which triple excitations contribute 5.8 kcal/mol. Zero-point vibrational energies decrease Δ E by 0.4 kcal/mol, yielding a final estimate of 28.7 kcal/mol. These results demonstrate that cyclic ozone is above the O 3(X 1A 1)→O( 3P)+O 2(X 3Σ g-) dissociation limit (26.1 kcal/mol).
- Publication:
-
Chemical Physics Letters
- Pub Date:
- June 1990
- DOI:
- 10.1016/0009-2614(90)85642-P
- Bibcode:
- 1990CPL...169..529L